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Pachymic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b6dfe266-c4a9-4a50-971e-f49317b0df5f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical) CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O
SMILES (Isomeric) CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O
InChI InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
InChI Key VDYCLYGKCGVBHN-DRCQUEPLSA-N
Popularity 65 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O5
Molecular Weight 528.80 g/mol
Exact Mass 528.38147475 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 7.20
Atomic LogP (AlogP) 7.33
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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29070-92-6
3-O-Acetyltumulosic acid
UNII-X2FCK16QAH
X2FCK16QAH
CCRIS 7792
Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-
CHEMBL468034
CHEBI:80885
NSC 244427
NSC-244427
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pachymic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.8127 81.27%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.7108 71.08%
OATP1B1 inhibitior - 0.3218 32.18%
OATP1B3 inhibitior - 0.6172 61.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.8008 80.08%
P-glycoprotein inhibitior + 0.6265 62.65%
P-glycoprotein substrate - 0.6766 67.66%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.7196 71.96%
CYP2C9 inhibition - 0.8585 85.85%
CYP2C19 inhibition - 0.9145 91.45%
CYP2D6 inhibition - 0.9501 95.01%
CYP1A2 inhibition - 0.9066 90.66%
CYP2C8 inhibition + 0.5491 54.91%
CYP inhibitory promiscuity - 0.8394 83.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7171 71.71%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9133 91.33%
Skin irritation + 0.6550 65.50%
Skin corrosion - 0.9537 95.37%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition - 0.6084 60.84%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7232 72.32%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6852 68.52%
Acute Oral Toxicity (c) III 0.6248 62.48%
Estrogen receptor binding + 0.7363 73.63%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.5803 58.03%
Glucocorticoid receptor binding + 0.7627 76.27%
Aromatase binding + 0.7403 74.03%
PPAR gamma + 0.5984 59.84%
Honey bee toxicity - 0.7546 75.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.90% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.13% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.07% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 92.04% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.79% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.46% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.45% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.35% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 86.21% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.01% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.16% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.37% 94.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.09% 93.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.85% 82.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.83% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.73% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.30% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.74% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.62% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.38% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.38% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.10% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 5484385
LOTUS LTS0081612
wikiData Q21099637